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BioLiP

PDB CCD ID: TYA
Number of entries in BioLiP: 3
Chemical formula: C19 H24 N6 O8 P
InChI: InChI=1S/C19H25N6O8P/c20-11(5-10-1-3-12(26)4-2-10)6-31-34(29,30)32-7-13-15(27)16(28)19(33-13)25-9-24-14-17(21)22-8-23-18(14)25/h1-4,8-9,11,13,15-16,19,26-28H,5-7,20H2,(H,29,30)(H2,21,22,23)/p-1/t11-,13+,15+,16+,19+/m0/s1
InChIKey: JJLCVHBFTXDJMM-KFAHYOAQSA-M
SMILES:
SoftwareSMILES
CACTVS 3.341N[CH](CO[P]([O-])(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)Cc4ccc(O)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1CC(COP(=O)([O-])OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O
CACTVS 3.341N[C@H](CO[P]([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)Cc4ccc(O)cc4
ACDLabs 10.04[O-]P(=O)(OCC(N)Cc1ccc(O)cc1)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@@H](CO[P@@](=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)O
Name:PHOSPHORIC ACID 2-AMINO-3-(4-HYDROXY-PHENYL)-PROPYL ESTER ADENOSIN-5'YL ESTER
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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